tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane

C28H43N5O4 — CID 159447617

About tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane

tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane (PubChem CID 159447617) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane
• PubChem CID: 159447617
• Molecular Formula: C28H43N5O4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCCC1c1ccccc1-c1cncn1CCCO.OCCCn1ccnc1
• InChI: InChI=1S/C21H29N3O3.C6H10N2O.CH4/c1-21(2,3)27-20(26)24-12-6-10-18(24)16-8-4-5-9-17(16)19-14-22-15-23(19)11-7-13-25;9-5-1-3-8-4-2-7-6-8;/h4-5,8-9,14-15,18,25H,6-7,10-13H2,1-3H3;2,4,6,9H,1,3,5H2;1H4
• InChIKey: LSYNTBPGUSXAMI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane?

The IUPAC name of tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane (CID 159447617) is tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane.

What is the SMILES notation for tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane?

The canonical SMILES for tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane is C.CC(C)(C)OC(=O)N1CCCC1c1ccccc1-c1cncn1CCCO.OCCCn1ccnc1.

What is the InChIKey of tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane?

The InChIKey is LSYNTBPGUSXAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.C6H10N2O.CH4/c1-21(2,3)27-20(26)24-12-6-10-18(24)16-8-4-5-9-17(16)19-14-22-15-23(19)11-7-13-25;9-5-1-3-8-4-2-7-6-8;/h4-5,8-9,14-15,18,25H,6-7,10-13H2,1-3H3;2,4,6,9H,1,3,5H2;1H4.

What are the key properties of tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane?

tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane has a molecular weight of 513.68 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane is sourced from PubChem (CID 159447617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).